[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

About [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8514122) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name	[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID	8514122
Molecular Formula	C20H23N3O5
Molecular Weight	385.42 g/mol
Exact Mass	385.16
IUPAC Name	[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILES	C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NC(C)C
InChI	InChI=1S/C20H23N3O5/c1-4-11-22-18(26)14-7-5-6-8-15(14)23-17(25)9-10-20(22,23)19(27)28-12-16(24)21-13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,21,24)/t20-/m0/s1
InChIKey	SCAJOOPZVVVCKD-FQEVSTJZSA-N
XLogP	1.22
TPSA	96.02 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8514122) is [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NC(C)C.

What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The InChIKey is SCAJOOPZVVVCKD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-11-22-18(26)14-7-5-6-8-15(14)23-17(25)9-10-20(22,23)19(27)28-12-16(24)21-13(2)3/h4-8,13H,1,9-12H2,2-3H3,(H,21,24)/t20-/m0/s1.

What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8514122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).